4-propan-2-ylcycloheptane-1-thiol

C10H20S — CID 65087635

IUPAC4-propan-2-ylcycloheptane-1-thiol
SMILESCC(C)C1CCCC(S)CC1
InChIInChI=1S/C10H20S/c1-8(2)9-4-3-5-10(11)7-6-9/h8-11H,3-7H2,1-2H3
InChIKeyGZRZRMWQBGQQJX-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.52
Rot. Bonds1

About 4-propan-2-ylcycloheptane-1-thiol

4-propan-2-ylcycloheptane-1-thiol (PubChem CID 65087635) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 4-propan-2-ylcycloheptane-1-thiol.

Molecular Properties

Compound Name4-propan-2-ylcycloheptane-1-thiol
PubChem CID65087635
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name4-propan-2-ylcycloheptane-1-thiol
SMILESCC(C)C1CCCC(S)CC1
InChIInChI=1S/C10H20S/c1-8(2)9-4-3-5-10(11)7-6-9/h8-11H,3-7H2,1-2H3
InChIKeyGZRZRMWQBGQQJX-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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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylcycloheptane-1-thiol?
The IUPAC name of 4-propan-2-ylcycloheptane-1-thiol (CID 65087635) is 4-propan-2-ylcycloheptane-1-thiol.
What is the SMILES notation for 4-propan-2-ylcycloheptane-1-thiol?
The canonical SMILES for 4-propan-2-ylcycloheptane-1-thiol is CC(C)C1CCCC(S)CC1.
What is the InChIKey of 4-propan-2-ylcycloheptane-1-thiol?
The InChIKey is GZRZRMWQBGQQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-8(2)9-4-3-5-10(11)7-6-9/h8-11H,3-7H2,1-2H3.
What are the key properties of 4-propan-2-ylcycloheptane-1-thiol?
4-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 4-propan-2-ylcycloheptane-1-thiol is sourced from PubChem (CID 65087635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).