S-butyl 2-hydroxycyclohexane-1-carbothioate

C11H20O2S — CID 121296221

IUPACS-butyl 2-hydroxycyclohexane-1-carbothioate
SMILESCCCCSC(=O)C1CCCCC1O
InChIInChI=1S/C11H20O2S/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h9-10,12H,2-8H2,1H3
InChIKeyTUWHMMKBIKVJAB-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.60
Rot. Bonds4

About S-butyl 2-hydroxycyclohexane-1-carbothioate

S-butyl 2-hydroxycyclohexane-1-carbothioate (PubChem CID 121296221) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is S-butyl 2-hydroxycyclohexane-1-carbothioate.

Molecular Properties

Compound NameS-butyl 2-hydroxycyclohexane-1-carbothioate
PubChem CID121296221
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC NameS-butyl 2-hydroxycyclohexane-1-carbothioate
SMILESCCCCSC(=O)C1CCCCC1O
InChIInChI=1S/C11H20O2S/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h9-10,12H,2-8H2,1H3
InChIKeyTUWHMMKBIKVJAB-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl 2-hydroxycyclohexane-1-carbothioate?
The IUPAC name of S-butyl 2-hydroxycyclohexane-1-carbothioate (CID 121296221) is S-butyl 2-hydroxycyclohexane-1-carbothioate.
What is the SMILES notation for S-butyl 2-hydroxycyclohexane-1-carbothioate?
The canonical SMILES for S-butyl 2-hydroxycyclohexane-1-carbothioate is CCCCSC(=O)C1CCCCC1O.
What is the InChIKey of S-butyl 2-hydroxycyclohexane-1-carbothioate?
The InChIKey is TUWHMMKBIKVJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h9-10,12H,2-8H2,1H3.
What are the key properties of S-butyl 2-hydroxycyclohexane-1-carbothioate?
S-butyl 2-hydroxycyclohexane-1-carbothioate has a molecular weight of 216.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-hydroxycyclohexane-1-carbothioate is sourced from PubChem (CID 121296221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).