[(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate

C8H15NOS2 — CID 124705607

IUPAC[(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate
SMILESC=CCNC(=S)S[C@@H](C)OCC
InChIInChI=1S/C8H15NOS2/c1-4-6-9-8(11)12-7(3)10-5-2/h4,7H,1,5-6H2,2-3H3,(H,9,11)/t7-/m0/s1
InChIKeySDWQFOMIBDTVDZ-ZETCQYMHSA-N
MW205.35 g/mol
LogP2.16
Rot. Bonds5

About [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate

[(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate (PubChem CID 124705607) has the molecular formula C8H15NOS2 and a molecular weight of 205.35 g/mol. Its IUPAC name is [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate.

Molecular Properties

Compound Name[(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate
PubChem CID124705607
Molecular FormulaC8H15NOS2
Molecular Weight205.35 g/mol
Exact Mass205.06
IUPAC Name[(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate
SMILESC=CCNC(=S)S[C@@H](C)OCC
InChIInChI=1S/C8H15NOS2/c1-4-6-9-8(11)12-7(3)10-5-2/h4,7H,1,5-6H2,2-3H3,(H,9,11)/t7-/m0/s1
InChIKeySDWQFOMIBDTVDZ-ZETCQYMHSA-N
XLogP2.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-propan-2-yl N-prop-2-enylcarbamothioate
CID 88844245
N-prop-2-enylpropanethioamide
CID 15420967
1-[[(2R)-2-hydroxypropanoyl]amino]-3-prop-2-enylthiourea
CID 99965130
2-propan-2-yloxy-N-prop-2-enylacetamide
CID 112686662
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
2-methyl-N-prop-2-enylbutanamide
CID 20811204
2,2-diethyl-N-prop-2-enylbutanethioamide
CID 23622245
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-prop-2-enylguanidine
CID 136926183
1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
CID 98132831
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
CID 159644136
4-ethoxy-N-prop-2-enylbutanamide
CID 112728026

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate?
The IUPAC name of [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate (CID 124705607) is [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate.
What is the SMILES notation for [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate?
The canonical SMILES for [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate is C=CCNC(=S)S[C@@H](C)OCC.
What is the InChIKey of [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate?
The InChIKey is SDWQFOMIBDTVDZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NOS2/c1-4-6-9-8(11)12-7(3)10-5-2/h4,7H,1,5-6H2,2-3H3,(H,9,11)/t7-/m0/s1.
What are the key properties of [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate?
[(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate has a molecular weight of 205.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-ethoxyethyl] N-prop-2-enylcarbamodithioate is sourced from PubChem (CID 124705607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).