(4R,5S)-5-butyl-4-methylthiolane-2-thione

C9H16S2 — CID 101170868

IUPAC(4R,5S)-5-butyl-4-methylthiolane-2-thione
SMILESCCCC[C@@H]1SC(=S)C[C@H]1C
InChIInChI=1S/C9H16S2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyKRJXCMCPWNDYTN-SFYZADRCSA-N
MW188.36 g/mol
LogP3.65
Rot. Bonds3

About (4R,5S)-5-butyl-4-methylthiolane-2-thione

(4R,5S)-5-butyl-4-methylthiolane-2-thione (PubChem CID 101170868) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is (4R,5S)-5-butyl-4-methylthiolane-2-thione.

Molecular Properties

Compound Name(4R,5S)-5-butyl-4-methylthiolane-2-thione
PubChem CID101170868
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name(4R,5S)-5-butyl-4-methylthiolane-2-thione
SMILESCCCC[C@@H]1SC(=S)C[C@H]1C
InChIInChI=1S/C9H16S2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyKRJXCMCPWNDYTN-SFYZADRCSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20721731
trans-(1R,2S)-1-butyl-2-methylcyclopropane
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cis-(1S,2S)-1-butyl-2-methylcyclopropane
CID 15579941
3-undecylthiirane-2-thione
CID 174998073
2-butyl-3,6-dimethylcyclohexan-1-ol
CID 58534485
1-butyl-2,3-dimethylcycloheptane
CID 123688488
6-butyl-3-methylcycloheptane-1,2-diol
CID 123314380
5-butyl-3,3-dimethylcyclohexan-1-one
CID 12724545
5-butyl-1,2,3-trimethylcyclohexane
CID 91035844
1,2-dimethylcyclobutane;pentane
CID 142846915
(4S,5S,6S)-6-butyl-4,5-dimethylpiperidin-2-one
CID 15315592
(1S)-1-butyl-2-methylcyclohexane
CID 145054487

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-butyl-4-methylthiolane-2-thione?
The IUPAC name of (4R,5S)-5-butyl-4-methylthiolane-2-thione (CID 101170868) is (4R,5S)-5-butyl-4-methylthiolane-2-thione.
What is the SMILES notation for (4R,5S)-5-butyl-4-methylthiolane-2-thione?
The canonical SMILES for (4R,5S)-5-butyl-4-methylthiolane-2-thione is CCCC[C@@H]1SC(=S)C[C@H]1C.
What is the InChIKey of (4R,5S)-5-butyl-4-methylthiolane-2-thione?
The InChIKey is KRJXCMCPWNDYTN-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16S2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (4R,5S)-5-butyl-4-methylthiolane-2-thione?
(4R,5S)-5-butyl-4-methylthiolane-2-thione has a molecular weight of 188.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-butyl-4-methylthiolane-2-thione is sourced from PubChem (CID 101170868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).