tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane

C41H72O8S4-4 — CID 19613977

IUPACtetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane
SMILESC.C=C(CSCCCCCC)C(=O)[O-].C=C(CSCCCCCC)C(=O)[O-].C=C(CSCCCCCC)C(=O)[O-].C=C(CSCCCCCC)C(=O)[O-]
InChIInChI=1S/4C10H18O2S.CH4/c4*1-3-4-5-6-7-13-8-9(2)10(11)12;/h4*2-8H2,1H3,(H,11,12);1H4/p-4
InChIKeyRJZMRZDVYPXKLG-UHFFFAOYSA-J
MW821.29 g/mol
LogP7.06
Rot. Bonds32

About tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane

tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane (PubChem CID 19613977) has the molecular formula C41H72O8S4-4 and a molecular weight of 821.29 g/mol. Its IUPAC name is tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane.

Molecular Properties

Compound Nametetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane
PubChem CID19613977
Molecular FormulaC41H72O8S4-4
Molecular Weight821.29 g/mol
Exact Mass820.41
IUPAC Nametetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane
SMILESC.C=C(CSCCCCCC)C(=O)[O-].C=C(CSCCCCCC)C(=O)[O-].C=C(CSCCCCCC)C(=O)[O-].C=C(CSCCCCCC)C(=O)[O-]
InChIInChI=1S/4C10H18O2S.CH4/c4*1-3-4-5-6-7-13-8-9(2)10(11)12;/h4*2-8H2,1H3,(H,11,12);1H4/p-4
InChIKeyRJZMRZDVYPXKLG-UHFFFAOYSA-J
XLogP7.06
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.29
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
zinc bis(2-octadecylsulfanylacetate)
CID 87182065
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
2-decylsulfanylacetate;tributylstannanylium
CID 88839676
1-dodecylsulfanyldodecane;2-methylprop-1-ene
CID 88731676
methyl 2-hexylsulfanylacetate
CID 12820437
zinc bis(3-octadecylsulfanylpropanoate)
CID 18417194
calcium 3-dodecylsulfanylpropanoate
CID 21119810
potassium trifluoro(3-pentylsulfanylprop-1-en-2-yl)boranuide
CID 107754354
zinc bis(2-methylidenehexanoate)
CID 122669315
lead(2+);bis(2-methylidenehexanoate)
CID 88789371
1-hexylsulfanyloctadecane
CID 21424485

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane?
The IUPAC name of tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane (CID 19613977) is tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane.
What is the SMILES notation for tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane?
The canonical SMILES for tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane is C.C=C(CSCCCCCC)C(=O)[O-].C=C(CSCCCCCC)C(=O)[O-].C=C(CSCCCCCC)C(=O)[O-].C=C(CSCCCCCC)C(=O)[O-].
What is the InChIKey of tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane?
The InChIKey is RJZMRZDVYPXKLG-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H18O2S.CH4/c4*1-3-4-5-6-7-13-8-9(2)10(11)12;/h4*2-8H2,1H3,(H,11,12);1H4/p-4.
What are the key properties of tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane?
tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane has a molecular weight of 821.29 g/mol, XLogP of 7.06, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane is sourced from PubChem (CID 19613977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).