3-[(dibutylamino)methyl]heptane-1-thiol

C16H35NS — CID 23362527

IUPAC3-[(dibutylamino)methyl]heptane-1-thiol
SMILESCCCCC(CCS)CN(CCCC)CCCC
InChIInChI=1S/C16H35NS/c1-4-7-10-16(11-14-18)15-17(12-8-5-2)13-9-6-3/h16,18H,4-15H2,1-3H3
InChIKeyOMWKUWXDACJFNF-UHFFFAOYSA-N
MW273.53 g/mol
LogP5.01
Rot. Bonds13

About 3-[(dibutylamino)methyl]heptane-1-thiol

3-[(dibutylamino)methyl]heptane-1-thiol (PubChem CID 23362527) has the molecular formula C16H35NS and a molecular weight of 273.53 g/mol. Its IUPAC name is 3-[(dibutylamino)methyl]heptane-1-thiol.

Molecular Properties

Compound Name3-[(dibutylamino)methyl]heptane-1-thiol
PubChem CID23362527
Molecular FormulaC16H35NS
Molecular Weight273.53 g/mol
Exact Mass273.25
IUPAC Name3-[(dibutylamino)methyl]heptane-1-thiol
SMILESCCCCC(CCS)CN(CCCC)CCCC
InChIInChI=1S/C16H35NS/c1-4-7-10-16(11-14-18)15-17(12-8-5-2)13-9-6-3/h16,18H,4-15H2,1-3H3
InChIKeyOMWKUWXDACJFNF-UHFFFAOYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.53
LogP ≤ 55.01
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

(2S)-N,N-dibutyl-2-ethylhexan-1-amine
CID 40541425
2-[2-butylhexyl(2-hydroxyethyl)amino]ethanol
CID 143083923
N-ethyl-N,2-dihexyldecan-1-amine
CID 139891233
N-(2-ethylhexyl)-N-(7-methyloctyl)decan-1-amine
CID 152619191
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
1-N,1-N,2-N,2-N-tetrabutylhexane-1,2-diamine
CID 175078779
2-[2-(dimethylamino)ethyl]hexane-1-thiol
CID 23362368
3-nonylhexane-1,6-dithiol
CID 88810503
N-butyl-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 58574228
4-(dipropylamino)-3-methylbutane-1-thiol
CID 23362434
butyl 3-[butyl(2-ethylhexyl)amino]propanoate
CID 87784711
2-butylpropane-1,3-diamine;ethane
CID 142824010

Frequently Asked Questions

What is the IUPAC name of 3-[(dibutylamino)methyl]heptane-1-thiol?
The IUPAC name of 3-[(dibutylamino)methyl]heptane-1-thiol (CID 23362527) is 3-[(dibutylamino)methyl]heptane-1-thiol.
What is the SMILES notation for 3-[(dibutylamino)methyl]heptane-1-thiol?
The canonical SMILES for 3-[(dibutylamino)methyl]heptane-1-thiol is CCCCC(CCS)CN(CCCC)CCCC.
What is the InChIKey of 3-[(dibutylamino)methyl]heptane-1-thiol?
The InChIKey is OMWKUWXDACJFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NS/c1-4-7-10-16(11-14-18)15-17(12-8-5-2)13-9-6-3/h16,18H,4-15H2,1-3H3.
What are the key properties of 3-[(dibutylamino)methyl]heptane-1-thiol?
3-[(dibutylamino)methyl]heptane-1-thiol has a molecular weight of 273.53 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dibutylamino)methyl]heptane-1-thiol is sourced from PubChem (CID 23362527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).