4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol

C14H21NOS — CID 64808012

IUPAC4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol
SMILESOCC(CCSCc1ccccc1)NC1CC1
InChIInChI=1S/C14H21NOS/c16-10-14(15-13-6-7-13)8-9-17-11-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2
InChIKeyVLJFWIYOUYHDCR-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.42
Rot. Bonds8

About 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol

4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol (PubChem CID 64808012) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol
PubChem CID64808012
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol
SMILESOCC(CCSCc1ccccc1)NC1CC1
InChIInChI=1S/C14H21NOS/c16-10-14(15-13-6-7-13)8-9-17-11-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2
InChIKeyVLJFWIYOUYHDCR-UHFFFAOYSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.42
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-(cyclopropylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64807361
2-(cyclopropylamino)-3-phenoxypropan-1-ol
CID 64804143
N-(4-benzylsulfanylbutyl)cyclopropanamine
CID 62584452
2-(cyclopropylamino)-4-methylsulfanylbutan-1-ol
CID 61053789
4-(1H-benzimidazol-2-ylsulfanyl)-2-(cyclopropylamino)butan-1-ol
CID 64806382
2-(cyclopropylamino)-4-pyrimidin-2-ylsulfanylbutan-1-ol
CID 64807050
2-(cyclohexylamino)-4-ethylsulfanylbutan-1-ol
CID 116504832
2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol
CID 64805977
(2S)-3-phenyl-2-[(4-propylcyclohexyl)amino]propan-1-ol
CID 102610255
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
(2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol
CID 107862384
2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol
CID 106497539

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol?
The IUPAC name of 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol (CID 64808012) is 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol.
What is the SMILES notation for 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol?
The canonical SMILES for 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol is OCC(CCSCc1ccccc1)NC1CC1.
What is the InChIKey of 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol?
The InChIKey is VLJFWIYOUYHDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c16-10-14(15-13-6-7-13)8-9-17-11-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2.
What are the key properties of 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol?
4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol has a molecular weight of 251.39 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol is sourced from PubChem (CID 64808012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).