[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol

C13H18O3S — CID 20674692

IUPAC[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol
SMILESOc1ccc(SCC2(C(O)O)CCCC2)cc1
InChIInChI=1S/C13H18O3S/c14-10-3-5-11(6-4-10)17-9-13(12(15)16)7-1-2-8-13/h3-6,12,14-16H,1-2,7-9H2
InChIKeyMBNFHMLSURSEPG-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.36
Rot. Bonds4

About [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol

[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol (PubChem CID 20674692) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol.

Molecular Properties

Compound Name[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol
PubChem CID20674692
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol
SMILESOc1ccc(SCC2(C(O)O)CCCC2)cc1
InChIInChI=1S/C13H18O3S/c14-10-3-5-11(6-4-10)17-9-13(12(15)16)7-1-2-8-13/h3-6,12,14-16H,1-2,7-9H2
InChIKeyMBNFHMLSURSEPG-UHFFFAOYSA-N
XLogP2.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol?
The IUPAC name of [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol (CID 20674692) is [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol.
What is the SMILES notation for [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol?
The canonical SMILES for [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol is Oc1ccc(SCC2(C(O)O)CCCC2)cc1.
What is the InChIKey of [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol?
The InChIKey is MBNFHMLSURSEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c14-10-3-5-11(6-4-10)17-9-13(12(15)16)7-1-2-8-13/h3-6,12,14-16H,1-2,7-9H2.
What are the key properties of [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol?
[1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol has a molecular weight of 254.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-hydroxyphenyl)sulfanylmethyl]cyclopentyl]methanediol is sourced from PubChem (CID 20674692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).