4-(dipropylamino)octane-1-thiol

C14H31NS — CID 23362469

IUPAC4-(dipropylamino)octane-1-thiol
SMILESCCCCC(CCCS)N(CCC)CCC
InChIInChI=1S/C14H31NS/c1-4-7-9-14(10-8-13-16)15(11-5-2)12-6-3/h14,16H,4-13H2,1-3H3
InChIKeyREOTYAJKGJBIFX-UHFFFAOYSA-N
MW245.48 g/mol
LogP4.38
Rot. Bonds11

About 4-(dipropylamino)octane-1-thiol

4-(dipropylamino)octane-1-thiol (PubChem CID 23362469) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is 4-(dipropylamino)octane-1-thiol.

Molecular Properties

Compound Name4-(dipropylamino)octane-1-thiol
PubChem CID23362469
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC Name4-(dipropylamino)octane-1-thiol
SMILESCCCCC(CCCS)N(CCC)CCC
InChIInChI=1S/C14H31NS/c1-4-7-9-14(10-8-13-16)15(11-5-2)12-6-3/h14,16H,4-13H2,1-3H3
InChIKeyREOTYAJKGJBIFX-UHFFFAOYSA-N
XLogP4.38
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyltridecan-4-amine
CID 139649762
1-N,1-N,2-N,2-N-tetrabutylhexane-1,2-diamine
CID 175078779
N,N-dibutyldocosan-4-amine;hydrochloride
CID 88809757
3-[ethyl(nonan-5-yl)amino]propan-1-ol
CID 88539707
N'-(3-aminopropyl)-N'-tetratriacontan-16-ylpropane-1,3-diamine
CID 88511358
3-nonylhexane-1,6-dithiol
CID 88810503
2-[heptan-3-yl(propyl)amino]acetic acid
CID 65064698
2-[decan-4-yl(2-hydroxyethyl)amino]ethanol
CID 169095504
3-[(dibutylamino)methyl]heptane-1-thiol
CID 23362527
6-(dipropylamino)decyl 2-methylprop-2-enoate
CID 102118110
4-[ethyl(nonan-5-yl)amino]butan-1-ol
CID 88539737
N-butyl-N-methylnonan-5-amine
CID 175231488

Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)octane-1-thiol?
The IUPAC name of 4-(dipropylamino)octane-1-thiol (CID 23362469) is 4-(dipropylamino)octane-1-thiol.
What is the SMILES notation for 4-(dipropylamino)octane-1-thiol?
The canonical SMILES for 4-(dipropylamino)octane-1-thiol is CCCCC(CCCS)N(CCC)CCC.
What is the InChIKey of 4-(dipropylamino)octane-1-thiol?
The InChIKey is REOTYAJKGJBIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-4-7-9-14(10-8-13-16)15(11-5-2)12-6-3/h14,16H,4-13H2,1-3H3.
What are the key properties of 4-(dipropylamino)octane-1-thiol?
4-(dipropylamino)octane-1-thiol has a molecular weight of 245.48 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)octane-1-thiol is sourced from PubChem (CID 23362469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).