1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol

C13H18OS — CID 66038314

IUPAC1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol
SMILESC=C(CC)CSc1cccc(C(C)O)c1
InChIInChI=1S/C13H18OS/c1-4-10(2)9-15-13-7-5-6-12(8-13)11(3)14/h5-8,11,14H,2,4,9H2,1,3H3
InChIKeyIHCNBQOJNKIWRT-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.80
Rot. Bonds5

About 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol

1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol (PubChem CID 66038314) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol
PubChem CID66038314
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol
SMILESC=C(CC)CSc1cccc(C(C)O)c1
InChIInChI=1S/C13H18OS/c1-4-10(2)9-15-13-7-5-6-12(8-13)11(3)14/h5-8,11,14H,2,4,9H2,1,3H3
InChIKeyIHCNBQOJNKIWRT-UHFFFAOYSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-propylsulfanylphenyl)ethanol
CID 96718323
2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665949
1-[3-(3-methylbut-3-enylsulfanyl)phenyl]ethanol
CID 114476943
N,N-diethyl-2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665943
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 64665108
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
CID 64663802
1-(3-but-2-enylsulfanylphenyl)ethanol
CID 77055275
1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 64664246
N-cyclopropyl-2-[3-(1-hydroxyethyl)phenyl]sulfanylacetamide
CID 64665950
1-[3-(pyrimidin-2-ylmethylsulfanyl)phenyl]ethanol
CID 64664474
2-[3-(1-hydroxyethyl)phenyl]sulfanyl-1-morpholin-4-ylethanone
CID 64665740

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol (CID 66038314) is 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol is C=C(CC)CSc1cccc(C(C)O)c1.
What is the InChIKey of 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol?
The InChIKey is IHCNBQOJNKIWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-4-10(2)9-15-13-7-5-6-12(8-13)11(3)14/h5-8,11,14H,2,4,9H2,1,3H3.
What are the key properties of 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol?
1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol has a molecular weight of 222.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylidenebutylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 66038314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).