(4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol

C20H24OS2 — CID 10043151

IUPAC(4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol
SMILESCCC[C@H](O)CC(C)=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H24OS2/c1-3-10-17(21)15-16(2)20(22-18-11-6-4-7-12-18)23-19-13-8-5-9-14-19/h4-9,11-14,17,21H,3,10,15H2,1-2H3/t17-/m0/s1
InChIKeyGMXNFCFGBGRRHD-KRWDZBQOSA-N
MW344.55 g/mol
LogP6.35
Rot. Bonds8

About (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol

(4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol (PubChem CID 10043151) has the molecular formula C20H24OS2 and a molecular weight of 344.55 g/mol. Its IUPAC name is (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol.

Molecular Properties

Compound Name(4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol
PubChem CID10043151
Molecular FormulaC20H24OS2
Molecular Weight344.55 g/mol
Exact Mass344.13
IUPAC Name(4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol
SMILESCCC[C@H](O)CC(C)=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H24OS2/c1-3-10-17(21)15-16(2)20(22-18-11-6-4-7-12-18)23-19-13-8-5-9-14-19/h4-9,11-14,17,21H,3,10,15H2,1-2H3/t17-/m0/s1
InChIKeyGMXNFCFGBGRRHD-KRWDZBQOSA-N
XLogP6.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
phenyl (3S)-3-hydroxyhexanoate
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5-phenylsulfanyloct-4-en-4-ylsulfanylbenzene
CID 71368870
3-phenylsulfanylhexan-2-one
CID 11117277
S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate
CID 101245685
(2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol
CID 10492451
1-phenylsulfanylundecan-2-ol
CID 65142065
(3R)-1-phenoxyhexan-3-ol
CID 102063151
(2S,3R)-2-phenylsulfanyl-1-trimethylsilyloxyhexan-3-ol
CID 10891872
[(Z)-hept-2-en-2-yl]sulfanylbenzene
CID 101384616
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
1-[4-[(E)-2-phenylethenyl]phenyl]sulfanylheptan-4-ol
CID 102400415

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol?
The IUPAC name of (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol (CID 10043151) is (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol.
What is the SMILES notation for (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol?
The canonical SMILES for (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol is CCC[C@H](O)CC(C)=C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol?
The InChIKey is GMXNFCFGBGRRHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24OS2/c1-3-10-17(21)15-16(2)20(22-18-11-6-4-7-12-18)23-19-13-8-5-9-14-19/h4-9,11-14,17,21H,3,10,15H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol?
(4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol has a molecular weight of 344.55 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-1,1-bis(phenylsulfanyl)hept-1-en-4-ol is sourced from PubChem (CID 10043151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).