1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane

C14H28O2S — CID 63629815

IUPAC1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane
SMILESCCOC(CCSC1CCCC(C)C1)OCC
InChIInChI=1S/C14H28O2S/c1-4-15-14(16-5-2)9-10-17-13-8-6-7-12(3)11-13/h12-14H,4-11H2,1-3H3
InChIKeyCKJMWDKRCHARRP-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.09
Rot. Bonds8

About 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane

1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane (PubChem CID 63629815) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane.

Molecular Properties

Compound Name1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane
PubChem CID63629815
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane
SMILESCCOC(CCSC1CCCC(C)C1)OCC
InChIInChI=1S/C14H28O2S/c1-4-15-14(16-5-2)9-10-17-13-8-6-7-12(3)11-13/h12-14H,4-11H2,1-3H3
InChIKeyCKJMWDKRCHARRP-UHFFFAOYSA-N
XLogP4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 55180912
4-(3,3-diethoxypropylsulfanyl)oxane
CID 63630320
N-(3,3-diethoxypropyl)-N,3-dimethylcyclohexan-1-amine
CID 63630283
4-(3-methylcyclohexyl)sulfanyl-2-(propylamino)butanamide
CID 63035288
5-(3-methylcyclohexyl)sulfanylpentan-1-amine
CID 62721729
N-methyl-3-(3-methylcyclohexyl)sulfanylpropan-1-amine
CID 62720477
4-(3-methylcyclohexyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 62723006
N-ethyl-1-(3-methylcyclohexyl)sulfanylpentan-2-amine
CID 64632799
3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62721555
ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 62723180
1-[(E)-3-chloroprop-2-enyl]sulfanyl-3-methylcyclohexane
CID 131233090
N-(2-methoxyethyl)-4-(3-methylcyclohexyl)sulfanylbutan-1-amine
CID 55111698

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane?
The IUPAC name of 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane (CID 63629815) is 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane.
What is the SMILES notation for 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane?
The canonical SMILES for 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane is CCOC(CCSC1CCCC(C)C1)OCC.
What is the InChIKey of 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane?
The InChIKey is CKJMWDKRCHARRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-4-15-14(16-5-2)9-10-17-13-8-6-7-12(3)11-13/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane?
1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane has a molecular weight of 260.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane is sourced from PubChem (CID 63629815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).