3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol

C15H31NOS — CID 66126855

IUPAC3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol
SMILESCCC(C)(C)C1CCC(NC)C(SCCCO)C1
InChIInChI=1S/C15H31NOS/c1-5-15(2,3)12-7-8-13(16-4)14(11-12)18-10-6-9-17/h12-14,16-17H,5-11H2,1-4H3
InChIKeyVFMQZQWRVMYZAK-UHFFFAOYSA-N
MW273.49 g/mol
LogP3.29
Rot. Bonds7

About 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol

3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol (PubChem CID 66126855) has the molecular formula C15H31NOS and a molecular weight of 273.49 g/mol. Its IUPAC name is 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol
PubChem CID66126855
Molecular FormulaC15H31NOS
Molecular Weight273.49 g/mol
Exact Mass273.21
IUPAC Name3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol
SMILESCCC(C)(C)C1CCC(NC)C(SCCCO)C1
InChIInChI=1S/C15H31NOS/c1-5-15(2,3)12-7-8-13(16-4)14(11-12)18-10-6-9-17/h12-14,16-17H,5-11H2,1-4H3
InChIKeyVFMQZQWRVMYZAK-UHFFFAOYSA-N
XLogP3.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-(2-methylbutan-2-yl)-2-(2-methylbutylsulfanyl)cyclohexan-1-amine
CID 107763602
[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]methanol
CID 64814908
3-[2-(methylamino)cyclooctyl]sulfanylpropan-1-ol
CID 66127306
3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol
CID 66127505
2-(2-methoxyethylsulfanyl)-4-(2-methylbutan-2-yl)-N-propylcyclohexan-1-amine
CID 64613470
N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine
CID 64612754
2-(2-bromophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 64614545
N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine
CID 64648110
2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 64632525
2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 55259199
2-N-butyl-2-N-ethyl-1-N-methyl-4-(2-methylbutan-2-yl)cyclohexane-1,2-diamine
CID 63466038
4-(2-methylbutan-2-yl)-2-methylsulfanyl-N-propylcyclohexan-1-amine
CID 64625882

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol (CID 66126855) is 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol is CCC(C)(C)C1CCC(NC)C(SCCCO)C1.
What is the InChIKey of 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol?
The InChIKey is VFMQZQWRVMYZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NOS/c1-5-15(2,3)12-7-8-13(16-4)14(11-12)18-10-6-9-17/h12-14,16-17H,5-11H2,1-4H3.
What are the key properties of 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol?
3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol has a molecular weight of 273.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66126855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).