2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol

C101H106O2S3 — CID 123825986

IUPAC2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol
SMILESCCCCCCCCCCCCOc1ccc2c(ccc3c4ccc(C)cc4ccc23)c1.CCCCCCCCOc1ccc2c(ccc3c4ccc(C)cc4ccc23)c1.CCCCSc1ccc2c(ccc3c4ccc(C)cc4ccc23)c1.CSc1ccc2c(ccc3c4ccc(CS)cc4ccc23)c1
InChIInChI=1S/C31H38O.C27H30O.C23H22S.C20H16S2/c1-3-4-5-6-7-8-9-10-11-12-21-32-27-16-20-29-26(23-27)15-19-30-28-17-13-24(2)22-25(28)14-18-31(29)30;1-3-4-5-6-7-8-17-28-23-12-16-25-22(19-23)11-15-26-24-13-9-20(2)18-21(24)10-14-27(25)26;1-3-4-13-24-19-8-12-21-18(15-19)7-11-22-20-9-5-16(2)14-17(20)6-10-23(21)22;1-22-16-5-9-18-15(11-16)4-8-19-17-6-2-13(12-21)10-14(17)3-7-20(18)19/h13-20,22-23H,3-12,21H2,1-2H3;9-16,18-19H,3-8,17H2,1-2H3;5-12,14-15H,3-4,13H2,1-2H3;2-11,21H,12H2,1H3
InChIKeyYFGVEFROHOJEBT-UHFFFAOYSA-N
MW1448.16 g/mol
LogP31.59
Rot. Bonds26

About 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol

2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol (PubChem CID 123825986) has the molecular formula C101H106O2S3 and a molecular weight of 1448.16 g/mol. Its IUPAC name is 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol.

Molecular Properties

Compound Name2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol
PubChem CID123825986
Molecular FormulaC101H106O2S3
Molecular Weight1448.16 g/mol
Exact Mass1446.74
IUPAC Name2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol
SMILESCCCCCCCCCCCCOc1ccc2c(ccc3c4ccc(C)cc4ccc23)c1.CCCCCCCCOc1ccc2c(ccc3c4ccc(C)cc4ccc23)c1.CCCCSc1ccc2c(ccc3c4ccc(C)cc4ccc23)c1.CSc1ccc2c(ccc3c4ccc(CS)cc4ccc23)c1
InChIInChI=1S/C31H38O.C27H30O.C23H22S.C20H16S2/c1-3-4-5-6-7-8-9-10-11-12-21-32-27-16-20-29-26(23-27)15-19-30-28-17-13-24(2)22-25(28)14-18-31(29)30;1-3-4-5-6-7-8-17-28-23-12-16-25-22(19-23)11-15-26-24-13-9-20(2)18-21(24)10-14-27(25)26;1-3-4-13-24-19-8-12-21-18(15-19)7-11-22-20-9-5-16(2)14-17(20)6-10-23(21)22;1-22-16-5-9-18-15(11-16)4-8-19-17-6-2-13(12-21)10-14(17)3-7-20(18)19/h13-20,22-23H,3-12,21H2,1-2H3;9-16,18-19H,3-8,17H2,1-2H3;5-12,14-15H,3-4,13H2,1-2H3;2-11,21H,12H2,1H3
InChIKeyYFGVEFROHOJEBT-UHFFFAOYSA-N
XLogP31.59
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001448.16
LogP ≤ 531.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 58534128
CID 58534128
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CID 58637485

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol?
The IUPAC name of 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol (CID 123825986) is 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol.
What is the SMILES notation for 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol?
The canonical SMILES for 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol is CCCCCCCCCCCCOc1ccc2c(ccc3c4ccc(C)cc4ccc23)c1.CCCCCCCCOc1ccc2c(ccc3c4ccc(C)cc4ccc23)c1.CCCCSc1ccc2c(ccc3c4ccc(C)cc4ccc23)c1.CSc1ccc2c(ccc3c4ccc(CS)cc4ccc23)c1.
What is the InChIKey of 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol?
The InChIKey is YFGVEFROHOJEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O.C27H30O.C23H22S.C20H16S2/c1-3-4-5-6-7-8-9-10-11-12-21-32-27-16-20-29-26(23-27)15-19-30-28-17-13-24(2)22-25(28)14-18-31(29)30;1-3-4-5-6-7-8-17-28-23-12-16-25-22(19-23)11-15-26-24-13-9-20(2)18-21(24)10-14-27(25)26;1-3-4-13-24-19-8-12-21-18(15-19)7-11-22-20-9-5-16(2)14-17(20)6-10-23(21)22;1-22-16-5-9-18-15(11-16)4-8-19-17-6-2-13(12-21)10-14(17)3-7-20(18)19/h13-20,22-23H,3-12,21H2,1-2H3;9-16,18-19H,3-8,17H2,1-2H3;5-12,14-15H,3-4,13H2,1-2H3;2-11,21H,12H2,1H3.
What are the key properties of 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol?
2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol has a molecular weight of 1448.16 g/mol, XLogP of 31.59, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-8-methylchrysene;2-dodecoxy-8-methylchrysene;2-methyl-8-octoxychrysene;(8-methylsulfanylchrysen-2-yl)methanethiol is sourced from PubChem (CID 123825986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).