S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate

C18H22O2S — CID 10804341

IUPACS-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate
SMILESO=C(Sc1ccccc1)C1C=C2CCCCC2(CO)CC1
InChIInChI=1S/C18H22O2S/c19-13-18-10-5-4-6-15(18)12-14(9-11-18)17(20)21-16-7-2-1-3-8-16/h1-3,7-8,12,14,19H,4-6,9-11,13H2
InChIKeyKDEBNAQZMHAKSY-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.19
Rot. Bonds3

About S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate

S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate (PubChem CID 10804341) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate.

Molecular Properties

Compound NameS-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate
PubChem CID10804341
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC NameS-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate
SMILESO=C(Sc1ccccc1)C1C=C2CCCCC2(CO)CC1
InChIInChI=1S/C18H22O2S/c19-13-18-10-5-4-6-15(18)12-14(9-11-18)17(20)21-16-7-2-1-3-8-16/h1-3,7-8,12,14,19H,4-6,9-11,13H2
InChIKeyKDEBNAQZMHAKSY-UHFFFAOYSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 164089441
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CID 314615
S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 11161977
2-[Hydroxy-(1-phenylsulfanylcyclopropyl)methyl]cyclohexan-1-one
CID 12693045
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate
CID 23649649
S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 101145100
S-phenyl 3-cyclohexyl-3-hydroxypropanethioate
CID 102177291
S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 102351015
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 102351021
S-phenyl (2S,3R)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pentanethioate
CID 134940384
methyl (2S)-2-[(2R,4aR,5R,7R)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate
CID 10894087
methyl (2S)-2-[(2R,4aR,5R,7S)-7-hydroxy-4a,8-dimethyl-5-phenylsulfanyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propanoate
CID 11132517

Frequently Asked Questions

What is the IUPAC name of S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate?
The IUPAC name of S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate (CID 10804341) is S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate.
What is the SMILES notation for S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate?
The canonical SMILES for S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate is O=C(Sc1ccccc1)C1C=C2CCCCC2(CO)CC1.
What is the InChIKey of S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate?
The InChIKey is KDEBNAQZMHAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c19-13-18-10-5-4-6-15(18)12-14(9-11-18)17(20)21-16-7-2-1-3-8-16/h1-3,7-8,12,14,19H,4-6,9-11,13H2.
What are the key properties of S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate?
S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate has a molecular weight of 302.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalene-2-carbothioate is sourced from PubChem (CID 10804341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).