3-(4-methylsulfanylbutylamino)propane-1-sulfonamide

C8H20N2O2S2 — CID 103087965

IUPAC3-(4-methylsulfanylbutylamino)propane-1-sulfonamide
SMILESCSCCCCNCCCS(N)(=O)=O
InChIInChI=1S/C8H20N2O2S2/c1-13-7-3-2-5-10-6-4-8-14(9,11)12/h10H,2-8H2,1H3,(H2,9,11,12)
InChIKeyZVSBRUMBFROXNK-UHFFFAOYSA-N
MW240.39 g/mol
LogP0.40
Rot. Bonds9

About 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide

3-(4-methylsulfanylbutylamino)propane-1-sulfonamide (PubChem CID 103087965) has the molecular formula C8H20N2O2S2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-methylsulfanylbutylamino)propane-1-sulfonamide
PubChem CID103087965
Molecular FormulaC8H20N2O2S2
Molecular Weight240.39 g/mol
Exact Mass240.10
IUPAC Name3-(4-methylsulfanylbutylamino)propane-1-sulfonamide
SMILESCSCCCCNCCCS(N)(=O)=O
InChIInChI=1S/C8H20N2O2S2/c1-13-7-3-2-5-10-6-4-8-14(9,11)12/h10H,2-8H2,1H3,(H2,9,11,12)
InChIKeyZVSBRUMBFROXNK-UHFFFAOYSA-N
XLogP0.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-dimethylbutylamino)propane-1-sulfonamide
CID 62950960
4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine
CID 106724466
6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine
CID 114125695
N-(2-ethylsulfonylethyl)-3-methylsulfanylpropan-1-amine
CID 63964934
N-(2-methylsulfanylethyl)-3-methylsulfonylpropan-1-amine
CID 58823063
2-(pentylamino)ethanesulfonamide
CID 43551719
N-(4-methylsulfanylbutyl)decan-1-amine
CID 113487512
N'-(3-methylsulfanylpropyl)butane-1,4-diamine
CID 60895256
2-(4-methylsulfanylbutylamino)ethylurea
CID 103088336
N',N'-dimethyl-N-(4-methylsulfanylbutyl)butane-1,4-diamine
CID 103087969
N-(5-methylsulfanylpentyl)ethanesulfonamide
CID 104922242
ethyl 6-(5-methylsulfanylpentylamino)hexanoate
CID 114127320

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide?
The IUPAC name of 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide (CID 103087965) is 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide.
What is the SMILES notation for 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide?
The canonical SMILES for 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide is CSCCCCNCCCS(N)(=O)=O.
What is the InChIKey of 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide?
The InChIKey is ZVSBRUMBFROXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O2S2/c1-13-7-3-2-5-10-6-4-8-14(9,11)12/h10H,2-8H2,1H3,(H2,9,11,12).
What are the key properties of 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide?
3-(4-methylsulfanylbutylamino)propane-1-sulfonamide has a molecular weight of 240.39 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylbutylamino)propane-1-sulfonamide is sourced from PubChem (CID 103087965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).