1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane

C16H31NS — CID 169145239

IUPAC1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane
SMILESCC.CC.CCC(N)c1ccc(C(S)CC)cc1
InChIInChI=1S/C12H19NS.2C2H6/c1-3-11(13)9-5-7-10(8-6-9)12(14)4-2;2*1-2/h5-8,11-12,14H,3-4,13H2,1-2H3;2*1-2H3
InChIKeyRQSZUPTVJYUUJB-UHFFFAOYSA-N
MW269.50 g/mol
LogP5.53
Rot. Bonds4

About 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane

1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane (PubChem CID 169145239) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane.

Molecular Properties

Compound Name1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane
PubChem CID169145239
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Name1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane
SMILESCC.CC.CCC(N)c1ccc(C(S)CC)cc1
InChIInChI=1S/C12H19NS.2C2H6/c1-3-11(13)9-5-7-10(8-6-9)12(14)4-2;2*1-2/h5-8,11-12,14H,3-4,13H2,1-2H3;2*1-2H3
InChIKeyRQSZUPTVJYUUJB-UHFFFAOYSA-N
XLogP5.53
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.50
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-methylphenyl)propan-1-amine
CID 142982263
(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357
1-(4-bromophenyl)propane-1-thiol
CID 43124141
(1S)-1-phenylpropan-1-amine;hydrochloride
CID 44542268
(1S)-1-pyridin-4-ylpropan-1-amine
CID 26722519
(1S)-1-(4-ethynylphenyl)propan-1-amine
CID 131144563
(1S)-1-(4-propan-2-ylsulfanylphenyl)propan-1-amine
CID 95422491
(1S)-1-(4-benzylphenyl)propan-1-amine
CID 79018348
(1R)-1-(4-butan-2-yloxyphenyl)propan-1-amine
CID 78937309
1-[4-[(1R)-1-aminopropyl]phenoxy]butan-2-ol
CID 78937019
1-[4-[(1S)-1-aminopropyl]phenoxy]propan-2-ol
CID 63367838
1-[4-(1-aminopropyl)phenoxy]propan-2-ol
CID 60880327

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane?
The IUPAC name of 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane (CID 169145239) is 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane.
What is the SMILES notation for 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane?
The canonical SMILES for 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane is CC.CC.CCC(N)c1ccc(C(S)CC)cc1.
What is the InChIKey of 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane?
The InChIKey is RQSZUPTVJYUUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS.2C2H6/c1-3-11(13)9-5-7-10(8-6-9)12(14)4-2;2*1-2/h5-8,11-12,14H,3-4,13H2,1-2H3;2*1-2H3.
What are the key properties of 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane?
1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane has a molecular weight of 269.50 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminopropyl)phenyl]propane-1-thiol;ethane is sourced from PubChem (CID 169145239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).