[2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol

C24H30S2 — CID 121337398

IUPAC[2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol
SMILESCc1c(C)c(CS)c2c(C)c3c(C)c(C)c(C)c(CS)c3c(C)c2c1C
InChIInChI=1S/C24H30S2/c1-11-13(3)19(9-25)23-18(8)22-16(6)12(2)14(4)20(10-26)24(22)17(7)21(23)15(11)5/h25-26H,9-10H2,1-8H3
InChIKeyUJNGOIVYSSRTQH-UHFFFAOYSA-N
MW382.64 g/mol
LogP7.32
Rot. Bonds2

About [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol

[2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol (PubChem CID 121337398) has the molecular formula C24H30S2 and a molecular weight of 382.64 g/mol. Its IUPAC name is [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol.

Molecular Properties

Compound Name[2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol
PubChem CID121337398
Molecular FormulaC24H30S2
Molecular Weight382.64 g/mol
Exact Mass382.18
IUPAC Name[2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol
SMILESCc1c(C)c(CS)c2c(C)c3c(C)c(C)c(C)c(CS)c3c(C)c2c1C
InChIInChI=1S/C24H30S2/c1-11-13(3)19(9-25)23-18(8)22-16(6)12(2)14(4)20(10-26)24(22)17(7)21(23)15(11)5/h25-26H,9-10H2,1-8H3
InChIKeyUJNGOIVYSSRTQH-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.64
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol?
The IUPAC name of [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol (CID 121337398) is [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol.
What is the SMILES notation for [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol?
The canonical SMILES for [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol is Cc1c(C)c(CS)c2c(C)c3c(C)c(C)c(C)c(CS)c3c(C)c2c1C.
What is the InChIKey of [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol?
The InChIKey is UJNGOIVYSSRTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30S2/c1-11-13(3)19(9-25)23-18(8)22-16(6)12(2)14(4)20(10-26)24(22)17(7)21(23)15(11)5/h25-26H,9-10H2,1-8H3.
What are the key properties of [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol?
[2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol has a molecular weight of 382.64 g/mol, XLogP of 7.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,6,7,8,9,10-octamethyl-5-(sulfanylmethyl)anthracen-1-yl]methanethiol is sourced from PubChem (CID 121337398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).