4-cyclopentylsulfanyl-N-prop-2-ynylaniline

C14H17NS — CID 63953079

IUPAC4-cyclopentylsulfanyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C14H17NS/c1-2-11-15-12-7-9-14(10-8-12)16-13-5-3-4-6-13/h1,7-10,13,15H,3-6,11H2
InChIKeyHMXDQXZZINNQNE-UHFFFAOYSA-N
MW231.36 g/mol
LogP3.77
Rot. Bonds4

About 4-cyclopentylsulfanyl-N-prop-2-ynylaniline

4-cyclopentylsulfanyl-N-prop-2-ynylaniline (PubChem CID 63953079) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 4-cyclopentylsulfanyl-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-cyclopentylsulfanyl-N-prop-2-ynylaniline
PubChem CID63953079
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name4-cyclopentylsulfanyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(SC2CCCC2)cc1
InChIInChI=1S/C14H17NS/c1-2-11-15-12-7-9-14(10-8-12)16-13-5-3-4-6-13/h1,7-10,13,15H,3-6,11H2
InChIKeyHMXDQXZZINNQNE-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiol-aryl sulfone, 13
CID 25138253
Thiol-aryl sulfone, 16
CID 25138254
2,3,4,5-Tetrahydro-1,5-benzothiazepine
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Thiol-aryl sulfone, 25
CID 25138257
4-(Methylamino)phenyl thiocyanate hydrochloride
CID 2921744
trans-(1R,3R)-3-[4-(but-2-ynylamino)phenyl]sulfonylcyclohexane-1-thiol
CID 44446363
N-methyl-4-thiocyanatoaniline
CID 686389
N-(thiophen-2-ylmethyl)aniline
CID 1133193
N-Methyl-4-(phenylsulfanyl)aniline
CID 12379734
N-Phenyl-alpha-2-propen-1-yl-2-thiophenemethanamine
CID 11629991
4-(Dimethylamino)phenyl ethyl sulfide
CID 12321346
1,5-Benzothiazepine, 2,3,4,5-tetrahydro-, hydrochloride
CID 93962

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfanyl-N-prop-2-ynylaniline?
The IUPAC name of 4-cyclopentylsulfanyl-N-prop-2-ynylaniline (CID 63953079) is 4-cyclopentylsulfanyl-N-prop-2-ynylaniline.
What is the SMILES notation for 4-cyclopentylsulfanyl-N-prop-2-ynylaniline?
The canonical SMILES for 4-cyclopentylsulfanyl-N-prop-2-ynylaniline is C#CCNc1ccc(SC2CCCC2)cc1.
What is the InChIKey of 4-cyclopentylsulfanyl-N-prop-2-ynylaniline?
The InChIKey is HMXDQXZZINNQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-2-11-15-12-7-9-14(10-8-12)16-13-5-3-4-6-13/h1,7-10,13,15H,3-6,11H2.
What are the key properties of 4-cyclopentylsulfanyl-N-prop-2-ynylaniline?
4-cyclopentylsulfanyl-N-prop-2-ynylaniline has a molecular weight of 231.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfanyl-N-prop-2-ynylaniline is sourced from PubChem (CID 63953079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).