1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile

C15H27NOS — CID 116505112

IUPAC1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCCSCCC(O)C1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C15H27NOS/c1-4-18-10-7-14(17)15(11-16)8-5-13(6-9-15)12(2)3/h12-14,17H,4-10H2,1-3H3
InChIKeyXVEPSEFMLDRQHW-UHFFFAOYSA-N
MW269.45 g/mol
LogP3.85
Rot. Bonds6

About 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 116505112) has the molecular formula C15H27NOS and a molecular weight of 269.45 g/mol. Its IUPAC name is 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID116505112
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCCSCCC(O)C1(C#N)CCC(C(C)C)CC1
InChIInChI=1S/C15H27NOS/c1-4-18-10-7-14(17)15(11-16)8-5-13(6-9-15)12(2)3/h12-14,17H,4-10H2,1-3H3
InChIKeyXVEPSEFMLDRQHW-UHFFFAOYSA-N
XLogP3.85
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 116505112) is 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile is CCSCCC(O)C1(C#N)CCC(C(C)C)CC1.
What is the InChIKey of 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is XVEPSEFMLDRQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS/c1-4-18-10-7-14(17)15(11-16)8-5-13(6-9-15)12(2)3/h12-14,17H,4-10H2,1-3H3.
What are the key properties of 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 269.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanyl-1-hydroxypropyl)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 116505112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).