(Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol

C18H20OS2 — CID 11278527

IUPAC(Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol
SMILESCCC(C)(O)/C(=C/Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H20OS2/c1-3-18(2,19)17(21-16-12-8-5-9-13-16)14-20-15-10-6-4-7-11-15/h4-14,19H,3H2,1-2H3/b17-14-
InChIKeyXCLYSXMWZORICA-VKAVYKQESA-N
MW316.49 g/mol
LogP5.57
Rot. Bonds6

About (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol

(Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol (PubChem CID 11278527) has the molecular formula C18H20OS2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol.

Molecular Properties

Compound Name(Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol
PubChem CID11278527
Molecular FormulaC18H20OS2
Molecular Weight316.49 g/mol
Exact Mass316.10
IUPAC Name(Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol
SMILESCCC(C)(O)/C(=C/Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H20OS2/c1-3-18(2,19)17(21-16-12-8-5-9-13-16)14-20-15-10-6-4-7-11-15/h4-14,19H,3H2,1-2H3/b17-14-
InChIKeyXCLYSXMWZORICA-VKAVYKQESA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
1-[(Phenylthio)methyl]cyclohexanol
CID 329393
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CID 373327
4-Fluoro-2-methyl-3-phenylsulfanylbutan-2-ol
CID 13596561
Phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium
CID 135013381
(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
CID 6010473
3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
(E)-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 10943381
1-[(E)-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11020834
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 11162461
(Z)-2,3-bis(phenylsulfanyl)prop-2-en-1-ol
CID 11173397
3-Methyl-1,1-bis(phenylsulfanyl)butan-2-ol
CID 12499756

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol?
The IUPAC name of (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol (CID 11278527) is (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol.
What is the SMILES notation for (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol?
The canonical SMILES for (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol is CCC(C)(O)/C(=C/Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol?
The InChIKey is XCLYSXMWZORICA-VKAVYKQESA-N. The full InChI is InChI=1S/C18H20OS2/c1-3-18(2,19)17(21-16-12-8-5-9-13-16)14-20-15-10-6-4-7-11-15/h4-14,19H,3H2,1-2H3/b17-14-.
What are the key properties of (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol?
(Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol has a molecular weight of 316.49 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-1,2-bis(phenylsulfanyl)pent-1-en-3-ol is sourced from PubChem (CID 11278527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).