4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol

C12H25NOS — CID 64818802

IUPAC4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
SMILESCCCCSCCC(C)(CO)NC1CC1
InChIInChI=1S/C12H25NOS/c1-3-4-8-15-9-7-12(2,10-14)13-11-5-6-11/h11,13-14H,3-10H2,1-2H3
InChIKeyTXAHZAOUHIXRFG-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.41
Rot. Bonds9

About 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol

4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol (PubChem CID 64818802) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol.

Molecular Properties

Compound Name4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
PubChem CID64818802
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
SMILESCCCCSCCC(C)(CO)NC1CC1
InChIInChI=1S/C12H25NOS/c1-3-4-8-15-9-7-12(2,10-14)13-11-5-6-11/h11,13-14H,3-10H2,1-2H3
InChIKeyTXAHZAOUHIXRFG-UHFFFAOYSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.41
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

4-tert-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
CID 64818836
2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol
CID 64806077
2-methyl-2-[(4-methylcyclohexyl)amino]pentan-1-ol
CID 115907238
2-(cyclohexylamino)-2-methylheptan-1-ol
CID 80558659
6-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylhexan-1-ol
CID 64806770
2-(cyclopropylamino)-2-methyl-5-[pentyl(propan-2-yl)amino]pentan-1-ol
CID 64827354
5-cyclohexylsulfanyl-2-(cyclopropylamino)-2-methylpentan-1-ol
CID 64808099
2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)-2-methylbutan-1-ol
CID 64821265
2-(cyclopropylamino)-6-[ethyl(propyl)amino]-2-methylhexan-1-ol
CID 64797663
ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
CID 107755513
2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol
CID 64808398
2-methyl-2-(propylamino)-4-propylsulfanylbutan-1-ol
CID 64818839

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol?
The IUPAC name of 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol (CID 64818802) is 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol.
What is the SMILES notation for 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol?
The canonical SMILES for 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol is CCCCSCCC(C)(CO)NC1CC1.
What is the InChIKey of 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol?
The InChIKey is TXAHZAOUHIXRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-4-8-15-9-7-12(2,10-14)13-11-5-6-11/h11,13-14H,3-10H2,1-2H3.
What are the key properties of 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol?
4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol has a molecular weight of 231.40 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol is sourced from PubChem (CID 64818802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).