2-isothiocyanatobutane-2-thiol

C5H9NS2 — CID 174815077

IUPAC2-isothiocyanatobutane-2-thiol
SMILESCCC(C)(S)N=C=S
InChIInChI=1S/C5H9NS2/c1-3-5(2,8)6-4-7/h8H,3H2,1-2H3
InChIKeyKAPCBQUATHIHJX-UHFFFAOYSA-N
MW147.27 g/mol
LogP2.15
Rot. Bonds2

About 2-isothiocyanatobutane-2-thiol

2-isothiocyanatobutane-2-thiol (PubChem CID 174815077) has the molecular formula C5H9NS2 and a molecular weight of 147.27 g/mol. Its IUPAC name is 2-isothiocyanatobutane-2-thiol.

Molecular Properties

Compound Name2-isothiocyanatobutane-2-thiol
PubChem CID174815077
Molecular FormulaC5H9NS2
Molecular Weight147.27 g/mol
Exact Mass147.02
IUPAC Name2-isothiocyanatobutane-2-thiol
SMILESCCC(C)(S)N=C=S
InChIInChI=1S/C5H9NS2/c1-3-5(2,8)6-4-7/h8H,3H2,1-2H3
InChIKeyKAPCBQUATHIHJX-UHFFFAOYSA-N
XLogP2.15
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-isothiocyanato-2-methylbutane
CID 11105389
2-isothiocyanato-2-methylbutanoic acid
CID 87246203
1,1,1-triisothiocyanatoethane
CID 139891110
2,3-diisothiocyanato-2,3-dimethylbutane
CID 19049743
2-ethyl-2-isothiocyanatobutan-1-amine
CID 88842723
tert-butyl(2-isothiocyanatopropan-2-yl)diazene
CID 21431205
3,6-diisocyanato-3,6-dimethyloctane
CID 20528064
2-isothiocyanato-2-methyl-1-propan-2-ylsulfanylpropane
CID 167027826
2,2-dimethylpentane-3,3-dithiol
CID 129013904
butane;ethane;(2Z,4Z)-4-methyl-N'-[(2R)-2-sulfanylbutan-2-yl]hexa-2,4-dienimidamide
CID 142349758
3,5-diethyl-3,5-dimethylheptan-4-ol
CID 58905143
isothiocyanatoethane;mercury
CID 88726277

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanatobutane-2-thiol?
The IUPAC name of 2-isothiocyanatobutane-2-thiol (CID 174815077) is 2-isothiocyanatobutane-2-thiol.
What is the SMILES notation for 2-isothiocyanatobutane-2-thiol?
The canonical SMILES for 2-isothiocyanatobutane-2-thiol is CCC(C)(S)N=C=S.
What is the InChIKey of 2-isothiocyanatobutane-2-thiol?
The InChIKey is KAPCBQUATHIHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS2/c1-3-5(2,8)6-4-7/h8H,3H2,1-2H3.
What are the key properties of 2-isothiocyanatobutane-2-thiol?
2-isothiocyanatobutane-2-thiol has a molecular weight of 147.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanatobutane-2-thiol is sourced from PubChem (CID 174815077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).