2,5-dimethylthiolane-3-thiol

C6H12S2 — CID 22572182

IUPAC2,5-dimethylthiolane-3-thiol
SMILESCC1CC(S)C(C)S1
InChIInChI=1S/C6H12S2/c1-4-3-6(7)5(2)8-4/h4-7H,3H2,1-2H3
InChIKeyAXZOBGAZCVRMQS-UHFFFAOYSA-N
MW148.30 g/mol
LogP2.20
Rot. Bonds

About 2,5-dimethylthiolane-3-thiol

2,5-dimethylthiolane-3-thiol (PubChem CID 22572182) has the molecular formula C6H12S2 and a molecular weight of 148.30 g/mol. Its IUPAC name is 2,5-dimethylthiolane-3-thiol.

Molecular Properties

Compound Name2,5-dimethylthiolane-3-thiol
PubChem CID22572182
Molecular FormulaC6H12S2
Molecular Weight148.30 g/mol
Exact Mass148.04
IUPAC Name2,5-dimethylthiolane-3-thiol
SMILESCC1CC(S)C(C)S1
InChIInChI=1S/C6H12S2/c1-4-3-6(7)5(2)8-4/h4-7H,3H2,1-2H3
InChIKeyAXZOBGAZCVRMQS-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-methylthiolane-3-thiol
CID 22572183
2-methylcyclopropane-1-thiol
CID 123630782
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CID 118612994
2-methyl-4-propan-2-ylthietane
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2,5,7-trimethyl-1,4-thiazepane-3-carboxylic acid
CID 152834043
(2S)-2-methyl-3,3a,5,6,7,7a-hexahydro-2H-thieno[3,2-b]thiopyran
CID 138567195
6-methyl-3-sulfanylthiane-2-carboxylic acid
CID 139880191
4,6-dimethyltrithiane
CID 550009
cycloheptane-1,2,3,5,6-pentathiol
CID 141240027
2-(hydroxymethyl)-3,6-dimethylthian-4-ol
CID 143617465
(5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
CID 82888344
bis(2,6-dimethylthian-4-amine);bis(2-methyl-6-(trifluoromethyl)thian-4-amine)
CID 162213543

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylthiolane-3-thiol?
The IUPAC name of 2,5-dimethylthiolane-3-thiol (CID 22572182) is 2,5-dimethylthiolane-3-thiol.
What is the SMILES notation for 2,5-dimethylthiolane-3-thiol?
The canonical SMILES for 2,5-dimethylthiolane-3-thiol is CC1CC(S)C(C)S1.
What is the InChIKey of 2,5-dimethylthiolane-3-thiol?
The InChIKey is AXZOBGAZCVRMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S2/c1-4-3-6(7)5(2)8-4/h4-7H,3H2,1-2H3.
What are the key properties of 2,5-dimethylthiolane-3-thiol?
2,5-dimethylthiolane-3-thiol has a molecular weight of 148.30 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylthiolane-3-thiol is sourced from PubChem (CID 22572182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).