1-butan-2-ylcyclohexane-1-thiol

C10H20S — CID 19850363

IUPAC1-butan-2-ylcyclohexane-1-thiol
SMILESCCC(C)C1(S)CCCCC1
InChIInChI=1S/C10H20S/c1-3-9(2)10(11)7-5-4-6-8-10/h9,11H,3-8H2,1-2H3
InChIKeyMZQRIKZNRCJELV-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.67
Rot. Bonds2

About 1-butan-2-ylcyclohexane-1-thiol

1-butan-2-ylcyclohexane-1-thiol (PubChem CID 19850363) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 1-butan-2-ylcyclohexane-1-thiol.

Molecular Properties

Compound Name1-butan-2-ylcyclohexane-1-thiol
PubChem CID19850363
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name1-butan-2-ylcyclohexane-1-thiol
SMILESCCC(C)C1(S)CCCCC1
InChIInChI=1S/C10H20S/c1-3-9(2)10(11)7-5-4-6-8-10/h9,11H,3-8H2,1-2H3
InChIKeyMZQRIKZNRCJELV-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.67
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

1,1-di(butan-2-yl)cycloheptane
CID 91149690
ethane;1-propan-2-ylcyclohexane-1-thiol
CID 144560520
1-butan-2-yl-1-methylcyclobutane;ethane
CID 167444741
2-(1-butan-2-ylcyclohexyl)acetic acid
CID 83819034
1,1-di(propan-2-yl)cycloheptane
CID 23589303
1-butan-2-yl-1-cyclopentylcyclopentane;silane
CID 160938684
1-butan-2-yl-4,4-dimethylcyclohexan-1-ol
CID 79446125
iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)
CID 69456430
2-(1-butan-2-ylcyclopentyl)acetic acid
CID 83817372
2-(bromomethyl)-2-butan-2-yloxolane
CID 130692054
2-butan-2-yl-2-(chloromethyl)oxolane
CID 126987650
(2-butan-2-yloxolan-2-yl)methanamine
CID 126987670

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylcyclohexane-1-thiol?
The IUPAC name of 1-butan-2-ylcyclohexane-1-thiol (CID 19850363) is 1-butan-2-ylcyclohexane-1-thiol.
What is the SMILES notation for 1-butan-2-ylcyclohexane-1-thiol?
The canonical SMILES for 1-butan-2-ylcyclohexane-1-thiol is CCC(C)C1(S)CCCCC1.
What is the InChIKey of 1-butan-2-ylcyclohexane-1-thiol?
The InChIKey is MZQRIKZNRCJELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-3-9(2)10(11)7-5-4-6-8-10/h9,11H,3-8H2,1-2H3.
What are the key properties of 1-butan-2-ylcyclohexane-1-thiol?
1-butan-2-ylcyclohexane-1-thiol has a molecular weight of 172.34 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylcyclohexane-1-thiol is sourced from PubChem (CID 19850363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).