14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol

C21H38S — CID 174327318

IUPAC14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol
SMILESCCC1CC2(CCC3CCC(C)C(C)CCCC3(S)C1)CC2
InChIInChI=1S/C21H38S/c1-4-18-14-20(12-13-20)11-9-19-8-7-17(3)16(2)6-5-10-21(19,22)15-18/h16-19,22H,4-15H2,1-3H3
InChIKeyZICPOJBNFZULNO-UHFFFAOYSA-N
MW322.60 g/mol
LogP6.89
Rot. Bonds1

About 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol

14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol (PubChem CID 174327318) has the molecular formula C21H38S and a molecular weight of 322.60 g/mol. Its IUPAC name is 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol.

Molecular Properties

Compound Name14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol
PubChem CID174327318
Molecular FormulaC21H38S
Molecular Weight322.60 g/mol
Exact Mass322.27
IUPAC Name14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol
SMILESCCC1CC2(CCC3CCC(C)C(C)CCCC3(S)C1)CC2
InChIInChI=1S/C21H38S/c1-4-18-14-20(12-13-20)11-9-19-8-7-17(3)16(2)6-5-10-21(19,22)15-18/h16-19,22H,4-15H2,1-3H3
InChIKeyZICPOJBNFZULNO-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethylspiro[3.3]heptane
CID 123395058
(6S)-6-ethyl-5-iodo-5-azaspiro[2.5]octane
CID 167229580
2-(2-ethylspiro[3.5]nonan-7-yl)acetamide
CID 71244357
3-ethyl-4-methylspiro[5.5]undecane
CID 177192246
ethane;3-ethyl-8-azaspiro[4.5]decane
CID 170578114
ethane;7-ethyl-2-methylspiro[3.5]nonane
CID 144515680
8-ethyl-6-methylidene-6-azoniaspiro[2.6]nonane
CID 123258991
4-ethyl-1-(4-ethylcyclohexyl)cycloheptan-1-ol
CID 65085835
8-ethylspiro[4.5]decan-3-ol
CID 155331554
ethane;(3S)-3-propylspiro[4.4]nonane
CID 177054830
[(7S)-spiro[2.5]octan-7-yl]methanol
CID 163342255
2-ethyl-1-(4-ethylcyclohexyl)cyclohexan-1-ol
CID 64748782

Frequently Asked Questions

What is the IUPAC name of 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol?
The IUPAC name of 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol (CID 174327318) is 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol.
What is the SMILES notation for 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol?
The canonical SMILES for 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol is CCC1CC2(CCC3CCC(C)C(C)CCCC3(S)C1)CC2.
What is the InChIKey of 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol?
The InChIKey is ZICPOJBNFZULNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38S/c1-4-18-14-20(12-13-20)11-9-19-8-7-17(3)16(2)6-5-10-21(19,22)15-18/h16-19,22H,4-15H2,1-3H3.
What are the key properties of 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol?
14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol has a molecular weight of 322.60 g/mol, XLogP of 6.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-5,6-dimethylspiro[bicyclo[7.6.0]pentadecane-12,1'-cyclopropane]-1-thiol is sourced from PubChem (CID 174327318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).