5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol

C10H18S — CID 21388153

IUPAC5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol
SMILESCC1CC=C(C(C)C)C(S)C1
InChIInChI=1S/C10H18S/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8,10-11H,4,6H2,1-3H3
InChIKeyNHGDVOMUDAIFJQ-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.30
Rot. Bonds1

About 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol

5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol (PubChem CID 21388153) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol.

Molecular Properties

Compound Name5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol
PubChem CID21388153
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol
SMILESCC1CC=C(C(C)C)C(S)C1
InChIInChI=1S/C10H18S/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8,10-11H,4,6H2,1-3H3
InChIKeyNHGDVOMUDAIFJQ-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol?
The IUPAC name of 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol (CID 21388153) is 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol.
What is the SMILES notation for 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol?
The canonical SMILES for 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol is CC1CC=C(C(C)C)C(S)C1.
What is the InChIKey of 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol?
The InChIKey is NHGDVOMUDAIFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8,10-11H,4,6H2,1-3H3.
What are the key properties of 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol?
5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-ylcyclohex-2-ene-1-thiol is sourced from PubChem (CID 21388153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).