dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione

C16H28S3 — CID 175444310

IUPACdodecylsulfanyl(prop-2-ynylsulfanyl)methanethione
SMILESC#CCSC(=S)SCCCCCCCCCCCC
InChIInChI=1S/C16H28S3/c1-3-5-6-7-8-9-10-11-12-13-15-19-16(17)18-14-4-2/h2H,3,5-15H2,1H3
InChIKeyRJSKBXXMNSMMBN-UHFFFAOYSA-N
MW316.60 g/mol
LogP6.29
Rot. Bonds12

About dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione

dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione (PubChem CID 175444310) has the molecular formula C16H28S3 and a molecular weight of 316.60 g/mol. Its IUPAC name is dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione.

Molecular Properties

Compound Namedodecylsulfanyl(prop-2-ynylsulfanyl)methanethione
PubChem CID175444310
Molecular FormulaC16H28S3
Molecular Weight316.60 g/mol
Exact Mass316.14
IUPAC Namedodecylsulfanyl(prop-2-ynylsulfanyl)methanethione
SMILESC#CCSC(=S)SCCCCCCCCCCCC
InChIInChI=1S/C16H28S3/c1-3-5-6-7-8-9-10-11-12-13-15-19-16(17)18-14-4-2/h2H,3,5-15H2,1H3
InChIKeyRJSKBXXMNSMMBN-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.60
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octylsulfanylcarbothioylsulfanylacetonitrile
CID 23350144
heptyl carbamodithioate
CID 3738854
pentyl ethanedithioate
CID 157162445
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827
octyl nonanedithioate
CID 3826272
docosyl 2-hydroxyethanedithioate
CID 174514377
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
sodium;hydride;octyl carbamodithioate
CID 175140209
octadecyl prop-2-enedithioate
CID 15178433
oct-1-yne
CID 19597608
dodecyl 2-cyanopropanedithioate
CID 102200070
O-octyl octylsulfanylmethanethioate
CID 5142489

Frequently Asked Questions

What is the IUPAC name of dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione?
The IUPAC name of dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione (CID 175444310) is dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione.
What is the SMILES notation for dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione?
The canonical SMILES for dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione is C#CCSC(=S)SCCCCCCCCCCCC.
What is the InChIKey of dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione?
The InChIKey is RJSKBXXMNSMMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S3/c1-3-5-6-7-8-9-10-11-12-13-15-19-16(17)18-14-4-2/h2H,3,5-15H2,1H3.
What are the key properties of dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione?
dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione has a molecular weight of 316.60 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylsulfanyl(prop-2-ynylsulfanyl)methanethione is sourced from PubChem (CID 175444310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).