5-(3-methylanilino)-1-sulfanylpentan-2-ol

C12H19NOS — CID 25211618

IUPAC5-(3-methylanilino)-1-sulfanylpentan-2-ol
SMILESCc1cccc(NCCCC(O)CS)c1
InChIInChI=1S/C12H19NOS/c1-10-4-2-5-11(8-10)13-7-3-6-12(14)9-15/h2,4-5,8,12-15H,3,6-7,9H2,1H3
InChIKeyQSZXJMUCYPOGBP-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.48
Rot. Bonds6

About 5-(3-methylanilino)-1-sulfanylpentan-2-ol

5-(3-methylanilino)-1-sulfanylpentan-2-ol (PubChem CID 25211618) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 5-(3-methylanilino)-1-sulfanylpentan-2-ol.

Molecular Properties

Compound Name5-(3-methylanilino)-1-sulfanylpentan-2-ol
PubChem CID25211618
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name5-(3-methylanilino)-1-sulfanylpentan-2-ol
SMILESCc1cccc(NCCCC(O)CS)c1
InChIInChI=1S/C12H19NOS/c1-10-4-2-5-11(8-10)13-7-3-6-12(14)9-15/h2,4-5,8,12-15H,3,6-7,9H2,1H3
InChIKeyQSZXJMUCYPOGBP-UHFFFAOYSA-N
XLogP2.48
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(3-methylanilino)propylamino]ethyl]-N'-(3-methylphenyl)propane-1,3-diamine
CID 56650104
6-(3-methylanilino)hexan-3-one
CID 10798292
2-[3-(3-methylanilino)propylamino]ethanol
CID 142203244
3-(3-methylanilino)propane-1,2-diol
CID 3016394
(2S)-1-(3-methylanilino)propan-2-ol
CID 39236026
(2R)-1-(3-methylanilino)propan-2-ol
CID 39236024
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
N-butyl-3-methylaniline;phenol
CID 18006904
N-(3,4-dimethylphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806214
N'-hydroxy-5-(3-methylanilino)pentanimidamide
CID 77025899
N'-(2,6-dimethylphenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 54806140
N-ethyl-3-methylaniline;sulfuric acid
CID 161001051

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylanilino)-1-sulfanylpentan-2-ol?
The IUPAC name of 5-(3-methylanilino)-1-sulfanylpentan-2-ol (CID 25211618) is 5-(3-methylanilino)-1-sulfanylpentan-2-ol.
What is the SMILES notation for 5-(3-methylanilino)-1-sulfanylpentan-2-ol?
The canonical SMILES for 5-(3-methylanilino)-1-sulfanylpentan-2-ol is Cc1cccc(NCCCC(O)CS)c1.
What is the InChIKey of 5-(3-methylanilino)-1-sulfanylpentan-2-ol?
The InChIKey is QSZXJMUCYPOGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-4-2-5-11(8-10)13-7-3-6-12(14)9-15/h2,4-5,8,12-15H,3,6-7,9H2,1H3.
What are the key properties of 5-(3-methylanilino)-1-sulfanylpentan-2-ol?
5-(3-methylanilino)-1-sulfanylpentan-2-ol has a molecular weight of 225.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylanilino)-1-sulfanylpentan-2-ol is sourced from PubChem (CID 25211618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).