1-methylidene-4-propan-2-ylthiane

C9H18S — CID 161297374

IUPAC1-methylidene-4-propan-2-ylthiane
SMILESC=S1CCC(C(C)C)CC1
InChIInChI=1S/C9H18S/c1-8(2)9-4-6-10(3)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyWNSIHPQLZNHZMF-UHFFFAOYSA-N
MW158.31 g/mol
LogP2.75
Rot. Bonds1

About 1-methylidene-4-propan-2-ylthiane

1-methylidene-4-propan-2-ylthiane (PubChem CID 161297374) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 1-methylidene-4-propan-2-ylthiane.

Molecular Properties

Compound Name1-methylidene-4-propan-2-ylthiane
PubChem CID161297374
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name1-methylidene-4-propan-2-ylthiane
SMILESC=S1CCC(C(C)C)CC1
InChIInChI=1S/C9H18S/c1-8(2)9-4-6-10(3)7-5-9/h8-9H,3-7H2,1-2H3
InChIKeyWNSIHPQLZNHZMF-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methylimino-4-propan-2-ylthiane
CID 167079559
propan-2-ylcyclopropane;hydroiodide
CID 162314014
(2R,4aS,8aR)-2-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 129374932
carbanide;iron(2+);bis(propan-2-ylcyclopentane)
CID 162282173
methane;propan-2-ylcyclotetradecane
CID 159882779
2-methyl-6-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 123673492
methane;1-methyl-4-propan-2-ylcyclohexane
CID 178082994
propan-2-ylcyclohexane
CID 140720710
propane;propan-2-ylcyclopentane
CID 91615250
4-propan-2-ylcyclohexan-1-ol
CID 159817143
ethane;methane;propan-2-ylcyclohexane
CID 169430642
CID 144671980
CID 144671980

Frequently Asked Questions

What is the IUPAC name of 1-methylidene-4-propan-2-ylthiane?
The IUPAC name of 1-methylidene-4-propan-2-ylthiane (CID 161297374) is 1-methylidene-4-propan-2-ylthiane.
What is the SMILES notation for 1-methylidene-4-propan-2-ylthiane?
The canonical SMILES for 1-methylidene-4-propan-2-ylthiane is C=S1CCC(C(C)C)CC1.
What is the InChIKey of 1-methylidene-4-propan-2-ylthiane?
The InChIKey is WNSIHPQLZNHZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-8(2)9-4-6-10(3)7-5-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-methylidene-4-propan-2-ylthiane?
1-methylidene-4-propan-2-ylthiane has a molecular weight of 158.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-4-propan-2-ylthiane is sourced from PubChem (CID 161297374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).