[2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol

C13H27NOS — CID 103088118

IUPAC[2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol
SMILESCSCCCCNCC1CCCCC1CO
InChIInChI=1S/C13H27NOS/c1-16-9-5-4-8-14-10-12-6-2-3-7-13(12)11-15/h12-15H,2-11H2,1H3
InChIKeyKHGMPDXQWFCVLF-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.52
Rot. Bonds8

About [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol

[2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol (PubChem CID 103088118) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol
PubChem CID103088118
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name[2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol
SMILESCSCCCCNCC1CCCCC1CO
InChIInChI=1S/C13H27NOS/c1-16-9-5-4-8-14-10-12-6-2-3-7-13(12)11-15/h12-15H,2-11H2,1H3
InChIKeyKHGMPDXQWFCVLF-UHFFFAOYSA-N
XLogP2.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.52
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

[2-[(4-methylpentylamino)methyl]cyclohexyl]methanol
CID 83156139
5-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanoic acid
CID 103255247
3-[(4-methylsulfanylbutylamino)methyl]cyclohexan-1-ol
CID 106124601
[2-[(3-morpholin-4-ylpropylamino)methyl]cyclohexyl]methanol
CID 83960077
N-[2-[[2-(hydroxymethyl)cyclopentyl]methylamino]ethyl]acetamide
CID 107529594
[2-[(2-propoxyethylamino)methyl]cyclopentyl]methanol
CID 106452162
N-(2-cyclohexyloxyethyl)-4-methylsulfanylbutan-1-amine
CID 103088042
3-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2,2-dimethylpropan-1-ol
CID 81410855
trans-(1R,2R)-2-(4-methylsulfanylbutylamino)cyclohexan-1-ol
CID 102731704
N-[(4-tert-butylcyclohexyl)methyl]-3-methylsulfanylpropan-1-amine
CID 104575105
N-[(1-methylpyrrolidin-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 60854888
[2-[[(5-methyloxolan-2-yl)methylamino]methyl]cyclohexyl]methanol
CID 82835373

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol?
The IUPAC name of [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol (CID 103088118) is [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol.
What is the SMILES notation for [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol?
The canonical SMILES for [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol is CSCCCCNCC1CCCCC1CO.
What is the InChIKey of [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol?
The InChIKey is KHGMPDXQWFCVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-16-9-5-4-8-14-10-12-6-2-3-7-13(12)11-15/h12-15H,2-11H2,1H3.
What are the key properties of [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol?
[2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol has a molecular weight of 245.43 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylsulfanylbutylamino)methyl]cyclohexyl]methanol is sourced from PubChem (CID 103088118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).