1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol

C12H27NOS — CID 115722418

IUPAC1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCCCCCC(C)NCC(C)(O)CSC
InChIInChI=1S/C12H27NOS/c1-5-6-7-8-11(2)13-9-12(3,14)10-15-4/h11,13-14H,5-10H2,1-4H3
InChIKeySOXZESYBCCFRPF-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.66
Rot. Bonds9

About 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol

1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 115722418) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID115722418
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCCCCCC(C)NCC(C)(O)CSC
InChIInChI=1S/C12H27NOS/c1-5-6-7-8-11(2)13-9-12(3,14)10-15-4/h11,13-14H,5-10H2,1-4H3
InChIKeySOXZESYBCCFRPF-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.66
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-methyl-1-[[(2R)-nonan-2-yl]amino]propan-2-ol
CID 98118384
1-(heptan-2-ylamino)-2,3-dimethylpentan-2-ol
CID 115719513
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate
CID 106248338
2-methyl-1-(6-methylheptan-2-ylamino)pentan-2-ol
CID 115719490
2,2-dimethyl-3-(octan-2-ylamino)propanoic acid
CID 79623645
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
N-(2,2,2-trifluoroethyl)nonan-2-amine
CID 43129666
N-(2-methoxy-2-methylpropyl)nonan-2-amine
CID 104759526
1-(octan-2-ylamino)-2-phenylpropan-2-ol
CID 62373527
(2S)-2-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)hexanamide
CID 106247694
N-(2-methyl-3-methylsulfanylpropyl)nonan-2-amine
CID 63982163
2-methyl-1-(pentan-2-ylamino)propan-2-ol
CID 60885275

Frequently Asked Questions

What is the IUPAC name of 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol (CID 115722418) is 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol is CCCCCC(C)NCC(C)(O)CSC.
What is the InChIKey of 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is SOXZESYBCCFRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-5-6-7-8-11(2)13-9-12(3,14)10-15-4/h11,13-14H,5-10H2,1-4H3.
What are the key properties of 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol?
1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 233.42 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(heptan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 115722418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).