S-propyl 2-hydroxycyclohexane-1-carbothioate

C10H18O2S — CID 121296214

IUPACS-propyl 2-hydroxycyclohexane-1-carbothioate
SMILESCCCSC(=O)C1CCCCC1O
InChIInChI=1S/C10H18O2S/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h8-9,11H,2-7H2,1H3
InChIKeyDRMZJCITGUGJPJ-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.21
Rot. Bonds3

About S-propyl 2-hydroxycyclohexane-1-carbothioate

S-propyl 2-hydroxycyclohexane-1-carbothioate (PubChem CID 121296214) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is S-propyl 2-hydroxycyclohexane-1-carbothioate.

Molecular Properties

Compound NameS-propyl 2-hydroxycyclohexane-1-carbothioate
PubChem CID121296214
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC NameS-propyl 2-hydroxycyclohexane-1-carbothioate
SMILESCCCSC(=O)C1CCCCC1O
InChIInChI=1S/C10H18O2S/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h8-9,11H,2-7H2,1H3
InChIKeyDRMZJCITGUGJPJ-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-propyl 2-hydroxycyclohexane-1-carbothioate?
The IUPAC name of S-propyl 2-hydroxycyclohexane-1-carbothioate (CID 121296214) is S-propyl 2-hydroxycyclohexane-1-carbothioate.
What is the SMILES notation for S-propyl 2-hydroxycyclohexane-1-carbothioate?
The canonical SMILES for S-propyl 2-hydroxycyclohexane-1-carbothioate is CCCSC(=O)C1CCCCC1O.
What is the InChIKey of S-propyl 2-hydroxycyclohexane-1-carbothioate?
The InChIKey is DRMZJCITGUGJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h8-9,11H,2-7H2,1H3.
What are the key properties of S-propyl 2-hydroxycyclohexane-1-carbothioate?
S-propyl 2-hydroxycyclohexane-1-carbothioate has a molecular weight of 202.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 2-hydroxycyclohexane-1-carbothioate is sourced from PubChem (CID 121296214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).