1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one

C25H38O2S — CID 12006720

IUPAC1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one
SMILESCc1ccc(SC2OC(=O)CC23CCCCCCCCCCCCCC3)cc1
InChIInChI=1S/C25H38O2S/c1-21-14-16-22(17-15-21)28-24-25(20-23(26)27-24)18-12-10-8-6-4-2-3-5-7-9-11-13-19-25/h14-17,24H,2-13,18-20H2,1H3
InChIKeyHDTLYDZJFWZYBR-UHFFFAOYSA-N
MW402.64 g/mol
LogP7.82
Rot. Bonds2

About 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one

1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one (PubChem CID 12006720) has the molecular formula C25H38O2S and a molecular weight of 402.64 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one
PubChem CID12006720
Molecular FormulaC25H38O2S
Molecular Weight402.64 g/mol
Exact Mass402.26
IUPAC Name1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one
SMILESCc1ccc(SC2OC(=O)CC23CCCCCCCCCCCCCC3)cc1
InChIInChI=1S/C25H38O2S/c1-21-14-16-22(17-15-21)28-24-25(20-23(26)27-24)18-12-10-8-6-4-2-3-5-7-9-11-13-19-25/h14-17,24H,2-13,18-20H2,1H3
InChIKeyHDTLYDZJFWZYBR-UHFFFAOYSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10512649
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Ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate
CID 43093183
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
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Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
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Ethyl 2-acetylsulfanyl-3-phenylpropanoate
CID 11184320
(5-Methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium
CID 135036377
ethyl (2S,5S)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 9995540
ethyl (2S,5R)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 44459576
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one (CID 12006720) is 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one is Cc1ccc(SC2OC(=O)CC23CCCCCCCCCCCCCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one?
The InChIKey is HDTLYDZJFWZYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2S/c1-21-14-16-22(17-15-21)28-24-25(20-23(26)27-24)18-12-10-8-6-4-2-3-5-7-9-11-13-19-25/h14-17,24H,2-13,18-20H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one?
1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one has a molecular weight of 402.64 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-2-oxaspiro[4.14]nonadecan-3-one is sourced from PubChem (CID 12006720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).