3-propan-2-ylcycloheptane-1-thiol

C10H20S — CID 118389510

IUPAC3-propan-2-ylcycloheptane-1-thiol
SMILESCC(C)C1CCCCC(S)C1
InChIInChI=1S/C10H20S/c1-8(2)9-5-3-4-6-10(11)7-9/h8-11H,3-7H2,1-2H3
InChIKeyCSECXWHKPKJZBB-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.52
Rot. Bonds1

About 3-propan-2-ylcycloheptane-1-thiol

3-propan-2-ylcycloheptane-1-thiol (PubChem CID 118389510) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 3-propan-2-ylcycloheptane-1-thiol.

Molecular Properties

Compound Name3-propan-2-ylcycloheptane-1-thiol
PubChem CID118389510
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name3-propan-2-ylcycloheptane-1-thiol
SMILESCC(C)C1CCCCC(S)C1
InChIInChI=1S/C10H20S/c1-8(2)9-5-3-4-6-10(11)7-9/h8-11H,3-7H2,1-2H3
InChIKeyCSECXWHKPKJZBB-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.52
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

4-propan-2-ylcycloheptane-1-thiol
CID 65087635
carbanide;iron(2+);bis(propan-2-ylcyclopentane)
CID 162282173
methane;propan-2-ylcyclotetradecane
CID 159882779
propane;propan-2-ylcyclopentane
CID 91615250
ethane;methane;propan-2-ylcyclohexane
CID 169430642
cis-(1R,2S)-1,2-di(propan-2-yl)cyclohexane;1,2-di(propan-2-yl)cyclohexane;1,3-di(propan-2-yl)cyclohexane;1,4-di(propan-2-yl)cyclohexane;trans-(1S,2S)-1,2-di(propan-2-yl)cyclohexane
CID 162051954
1-chloro-3-propan-2-ylcyclononane
CID 155075907
2,2-dimethylpropane;propan-2-ylcyclohexane
CID 159663996
benzene;propan-2-ylcyclohexane
CID 163364158
(3R)-1-methyl-3-propan-2-ylcyclohexane
CID 154523132
1-cyclopropylethylcyclopentane
CID 147777183
1-cyclopentylethylcyclohexane
CID 57034702

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylcycloheptane-1-thiol?
The IUPAC name of 3-propan-2-ylcycloheptane-1-thiol (CID 118389510) is 3-propan-2-ylcycloheptane-1-thiol.
What is the SMILES notation for 3-propan-2-ylcycloheptane-1-thiol?
The canonical SMILES for 3-propan-2-ylcycloheptane-1-thiol is CC(C)C1CCCCC(S)C1.
What is the InChIKey of 3-propan-2-ylcycloheptane-1-thiol?
The InChIKey is CSECXWHKPKJZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-8(2)9-5-3-4-6-10(11)7-9/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-ylcycloheptane-1-thiol?
3-propan-2-ylcycloheptane-1-thiol has a molecular weight of 172.34 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylcycloheptane-1-thiol is sourced from PubChem (CID 118389510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).