2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol

C13H18OS — CID 117318803

IUPAC2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol
SMILESCC(CO)c1ccc(SCC2CC2)cc1
InChIInChI=1S/C13H18OS/c1-10(8-14)12-4-6-13(7-5-12)15-9-11-2-3-11/h4-7,10-11,14H,2-3,8-9H2,1H3
InChIKeyCKQCVOUSOKKUKP-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.28
Rot. Bonds5

About 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol

2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol (PubChem CID 117318803) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol
PubChem CID117318803
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol
SMILESCC(CO)c1ccc(SCC2CC2)cc1
InChIInChI=1S/C13H18OS/c1-10(8-14)12-4-6-13(7-5-12)15-9-11-2-3-11/h4-7,10-11,14H,2-3,8-9H2,1H3
InChIKeyCKQCVOUSOKKUKP-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol?
The IUPAC name of 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol (CID 117318803) is 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol is CC(CO)c1ccc(SCC2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol?
The InChIKey is CKQCVOUSOKKUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-10(8-14)12-4-6-13(7-5-12)15-9-11-2-3-11/h4-7,10-11,14H,2-3,8-9H2,1H3.
What are the key properties of 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol?
2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol has a molecular weight of 222.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-ol is sourced from PubChem (CID 117318803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).