1-methylsulfanylheptan-3-ylcarbamic acid

C9H19NO2S — CID 155346909

IUPAC1-methylsulfanylheptan-3-ylcarbamic acid
SMILESCCCCC(CCSC)NC(=O)O
InChIInChI=1S/C9H19NO2S/c1-3-4-5-8(6-7-13-2)10-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12)
InChIKeySTWVDOKPSRJSGK-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.57
Rot. Bonds7

About 1-methylsulfanylheptan-3-ylcarbamic acid

1-methylsulfanylheptan-3-ylcarbamic acid (PubChem CID 155346909) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 1-methylsulfanylheptan-3-ylcarbamic acid.

Molecular Properties

Compound Name1-methylsulfanylheptan-3-ylcarbamic acid
PubChem CID155346909
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name1-methylsulfanylheptan-3-ylcarbamic acid
SMILESCCCCC(CCSC)NC(=O)O
InChIInChI=1S/C9H19NO2S/c1-3-4-5-8(6-7-13-2)10-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12)
InChIKeySTWVDOKPSRJSGK-UHFFFAOYSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-methylsulfanylheptan-3-ylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
CID 89486760
tetracosan-7-ylcarbamic acid
CID 174971308
[(4S)-1-hydroxyheptan-4-yl]carbamic acid
CID 87839547
N-(1-methylsulfanylhexan-2-yl)acetamide
CID 20559067
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid
CID 166728861
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
CID 138524490
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium
CID 87299364
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
2-oxoheptan-3-ylcarbamic acid
CID 87957715

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylheptan-3-ylcarbamic acid?
The IUPAC name of 1-methylsulfanylheptan-3-ylcarbamic acid (CID 155346909) is 1-methylsulfanylheptan-3-ylcarbamic acid.
What is the SMILES notation for 1-methylsulfanylheptan-3-ylcarbamic acid?
The canonical SMILES for 1-methylsulfanylheptan-3-ylcarbamic acid is CCCCC(CCSC)NC(=O)O.
What is the InChIKey of 1-methylsulfanylheptan-3-ylcarbamic acid?
The InChIKey is STWVDOKPSRJSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-3-4-5-8(6-7-13-2)10-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 1-methylsulfanylheptan-3-ylcarbamic acid?
1-methylsulfanylheptan-3-ylcarbamic acid has a molecular weight of 205.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylheptan-3-ylcarbamic acid is sourced from PubChem (CID 155346909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).