4-(methylamino)butane-1,2-dithiol

C5H13NS2 — CID 89300399

IUPAC4-(methylamino)butane-1,2-dithiol
SMILESCNCCC(S)CS
InChIInChI=1S/C5H13NS2/c1-6-3-2-5(8)4-7/h5-8H,2-4H2,1H3
InChIKeyDRQHESGWPVEZCS-UHFFFAOYSA-N
MW151.30 g/mol
LogP0.82
Rot. Bonds4

About 4-(methylamino)butane-1,2-dithiol

4-(methylamino)butane-1,2-dithiol (PubChem CID 89300399) has the molecular formula C5H13NS2 and a molecular weight of 151.30 g/mol. Its IUPAC name is 4-(methylamino)butane-1,2-dithiol.

Molecular Properties

Compound Name4-(methylamino)butane-1,2-dithiol
PubChem CID89300399
Molecular FormulaC5H13NS2
Molecular Weight151.30 g/mol
Exact Mass151.05
IUPAC Name4-(methylamino)butane-1,2-dithiol
SMILESCNCCC(S)CS
InChIInChI=1S/C5H13NS2/c1-6-3-2-5(8)4-7/h5-8H,2-4H2,1H3
InChIKeyDRQHESGWPVEZCS-UHFFFAOYSA-N
XLogP0.82
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.30
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethylsulfanyl-3-(methylamino)propane-1-thiol
CID 87497930
pentane-1,2,5-trithiol
CID 87093666
3,3-diiodo-N-methylpropan-1-amine
CID 163912739
decane-1,2-dithiol
CID 11229528
(3R)-3-fluoro-N-methylbutan-1-amine
CID 126693109
ethane;3-fluoro-N-methylbutan-1-amine
CID 144771088
1-chloro-N,N'-dimethylpropane-1,3-diamine
CID 54309044
4-(methylamino)butan-2-ol;hydrochloride
CID 135392389
N,N',2-trimethylbutane-1,4-diamine
CID 118562812
N,3-dimethylpentan-1-amine;ethane
CID 142089517
N-methyl-3-nitrosobutan-1-amine
CID 88885993
heptane-1,2,4-trithiol
CID 175079470

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)butane-1,2-dithiol?
The IUPAC name of 4-(methylamino)butane-1,2-dithiol (CID 89300399) is 4-(methylamino)butane-1,2-dithiol.
What is the SMILES notation for 4-(methylamino)butane-1,2-dithiol?
The canonical SMILES for 4-(methylamino)butane-1,2-dithiol is CNCCC(S)CS.
What is the InChIKey of 4-(methylamino)butane-1,2-dithiol?
The InChIKey is DRQHESGWPVEZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS2/c1-6-3-2-5(8)4-7/h5-8H,2-4H2,1H3.
What are the key properties of 4-(methylamino)butane-1,2-dithiol?
4-(methylamino)butane-1,2-dithiol has a molecular weight of 151.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)butane-1,2-dithiol is sourced from PubChem (CID 89300399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).