4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol

C11H22S — CID 139541243

IUPAC4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol
SMILESCCC1(C(C)CCCS)CC1C
InChIInChI=1S/C11H22S/c1-4-11(8-10(11)3)9(2)6-5-7-12/h9-10,12H,4-8H2,1-3H3
InChIKeyAXJUGKYAMQRXTQ-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.77
Rot. Bonds5

About 4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol

4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol (PubChem CID 139541243) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol.

Molecular Properties

Compound Name4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol
PubChem CID139541243
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol
SMILESCCC1(C(C)CCCS)CC1C
InChIInChI=1S/C11H22S/c1-4-11(8-10(11)3)9(2)6-5-7-12/h9-10,12H,4-8H2,1-3H3
InChIKeyAXJUGKYAMQRXTQ-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.77
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-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol?
The IUPAC name of 4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol (CID 139541243) is 4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol.
What is the SMILES notation for 4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol?
The canonical SMILES for 4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol is CCC1(C(C)CCCS)CC1C.
What is the InChIKey of 4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol?
The InChIKey is AXJUGKYAMQRXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-4-11(8-10(11)3)9(2)6-5-7-12/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol?
4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol has a molecular weight of 186.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-2-methylcyclopropyl)pentane-1-thiol is sourced from PubChem (CID 139541243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).